Computational methods for large molecules and localized states in solids / F. Herman

Public ISBD Titre : Computational methods for large molecules and localized states in solids : proceedings of a symposium, held May 15-17, 1972, at the IBM research laboratory, San Jose, California Type de document : texte imprimé Auteurs : F. Herman, Éditeur scientifique ; A. D. McLean, Éditeur scientifique ; R. K. Nesbet, Auteur Editeur : New-York : Plenum Press Année de publication : 1973 Importance : xii, 396 p. ISBN/ISSN/EAN : 978-0-306-30716-4 Langues : Anglais (eng) Catégories : Chimie théorique Tags : QUANTUM CHEMISTRY-Congresses  SOLIDS Note de contenu : "Welcoming remarks * Scientific challenges * Introductory remarks; Quantum chemistry; Theory of geometries and energies of small molecules; Organic transition states; Solid state concepts in radiation chemistry and biology; Molecular modeling by computer * Scientific challenge; Introductory remarks; Structural characteristics and electronic states of hemoglobin; Molecular theory of nucleation * Computational methods; Approximations for large-molecule calculations; Ab initio computation of molecular structures through configuration interaction; Approximate methods in quantum chemistry; Icao-mo cluster model for localized states in covalent solids; Description of molecules in terms of localized orbitals * Computational methods; Introductory remarks, The scf-x? Scattered-wave method; The orbital correction method; Panel discussion on computational methods; Ab initio SCF calculations of the carbazole and 2,4,7-trinitro-9-fluorenone (tnf) molecules * Localized states and disordered solids; Surface states and leed; Wannier functions; Developments in localized pseudopotential methods; Localized defects in semiconductors; Transmission of electrons through a disordered array of potentials * Localized states and disordered solids; Introductory remarks; Electronic structure of amorphous semiconductors; Some polytypes of germanium and a tight binding model for the electronic structure of amorphous solids; Coexistence of localized and extended states?; Cluster scattering in amorphous semiconductors and liquid metals; Properties of localized states in disordered materials; Banquet speech; Are there cults of theoreticians? * Symposium summary;Summary and concluding remarks;List of contributors." Cote : B-H028 (SdS) Num_Inv : 407 Computational methods for large molecules and localized states in solids : proceedings of a symposium, held May 15-17, 1972, at the IBM research laboratory, San Jose, California [texte imprimé] / F. Herman, Éditeur scientifique ; A. D. McLean, Éditeur scientifique ; R. K. Nesbet, Auteur . - New-York : Plenum Press, 1973 . - xii, 396 p. ISBN : 978-0-306-30716-4 Langues : Anglais (eng) Catégories : Chimie théorique Tags : QUANTUM CHEMISTRY-Congresses  SOLIDS Note de contenu : "Welcoming remarks * Scientific challenges * Introductory remarks; Quantum chemistry; Theory of geometries and energies of small molecules; Organic transition states; Solid state concepts in radiation chemistry and biology; Molecular modeling by computer * Scientific challenge; Introductory remarks; Structural characteristics and electronic states of hemoglobin; Molecular theory of nucleation * Computational methods; Approximations for large-molecule calculations; Ab initio computation of molecular structures through configuration interaction; Approximate methods in quantum chemistry; Icao-mo cluster model for localized states in covalent solids; Description of molecules in terms of localized orbitals * Computational methods; Introductory remarks, The scf-x? Scattered-wave method; The orbital correction method; Panel discussion on computational methods; Ab initio SCF calculations of the carbazole and 2,4,7-trinitro-9-fluorenone (tnf) molecules * Localized states and disordered solids; Surface states and leed; Wannier functions; Developments in localized pseudopotential methods; Localized defects in semiconductors; Transmission of electrons through a disordered array of potentials * Localized states and disordered solids; Introductory remarks; Electronic structure of amorphous semiconductors; Some polytypes of germanium and a tight binding model for the electronic structure of amorphous solids; Coexistence of localized and extended states?; Cluster scattering in amorphous semiconductors and liquid metals; Properties of localized states in disordered materials; Banquet speech; Are there cults of theoreticians? * Symposium summary;Summary and concluding remarks;List of contributors." Cote : B-H028 (SdS) Num_Inv : 407

Exemplaires(1)

Code-barres	Cote	Support	Localisation	Section	Disponibilité
407	B-H028	Texte imprimé	Bibliothèque	Livre	Disponible

---

1 (1 - 1 / 1) Par page : 25 50 100 200